N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide

C23H20ClF3N4O3 — CID 94837120

IUPACN-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
SMILESCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl
InChIInChI=1S/C23H20ClF3N4O3/c1-13-10-15(14(2)31(13)19-7-5-4-6-17(19)23(25,26)27)12-28-30-22(33)21(32)29-16-8-9-20(34-3)18(24)11-16/h4-12H,1-3H3,(H,29,32)(H,30,33)/b28-12-
InChIKeyIZXXZGVYDZLLAZ-NVJOKUIPSA-N
MW492.89 g/mol
LogP4.86
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide

N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide (PubChem CID 94837120) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
PubChem CID94837120
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
SMILESCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl
InChIInChI=1S/C23H20ClF3N4O3/c1-13-10-15(14(2)31(13)19-7-5-4-6-17(19)23(25,26)27)12-28-30-22(33)21(32)29-16-8-9-20(34-3)18(24)11-16/h4-12H,1-3H3,(H,29,32)(H,30,33)/b28-12-
InChIKeyIZXXZGVYDZLLAZ-NVJOKUIPSA-N
XLogP4.86
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94836882
N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94836949
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94837077
ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 3729317
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99674396
N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 94836996
N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-(2-ethoxyphenyl)methylideneamino]oxamide
CID 94833531
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N-(4-bromophenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836943
N-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide (CID 94837120) is N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide is COc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is IZXXZGVYDZLLAZ-NVJOKUIPSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-13-10-15(14(2)31(13)19-7-5-4-6-17(19)23(25,26)27)12-28-30-22(33)21(32)29-16-8-9-20(34-3)18(24)11-16/h4-12H,1-3H3,(H,29,32)(H,30,33)/b28-12-.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 492.89 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 94837120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).